2-{1-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase编号: 736095
• 分子式: C19H17N3OS
• 平均质量: 335.42278
• 单一同位素质量: 335.10923318
• SMILES: c1(n(C(c2nccs2)C)ccn1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1C(c1nccs1)C
• InChI: InChI=1S/C19H17N3OS/c1-13(19-21-10-12-24-19)22-11-9-20-18(22)16-7-8-17(23-2)15-6-4-3-5-14(15)16/h3-13H,1-2H3
• InChIKey: SHLYMADLTITAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC传统名: 2-{1-[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]ethyl}-1,3-thiazole
• 别名: 2-{1-[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4279826
• LogD (pH = 7.4): 3.9437542
• Log P: 3.9602242
• 摩尔折射率: 105.5664 cm^3
• 极化性: 38.4232 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.29
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4